CID 3088750

Acetic acid, ((5-(3,5-dinitrophenyl)-4-(4-methoxyphenyl)-4h-1,2,4-triazol-3-yl)thio)-

Structural Information

Molecular Formula
C17H13N5O7S
SMILES
COC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)O)C3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C17H13N5O7S/c1-29-14-4-2-11(3-5-14)20-16(18-19-17(20)30-9-15(23)24)10-6-12(21(25)26)8-13(7-10)22(27)28/h2-8H,9H2,1H3,(H,23,24)
InChIKey
BWLAGYWPYBEBMY-UHFFFAOYSA-N
Compound name
2-[[5-(3,5-dinitrophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.05356 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.06084 195.2
[M+Na]+ 454.04278 198.9
[M-H]- 430.04628 200.9
[M+NH4]+ 449.08738 199.4
[M+K]+ 470.01672 186.3
[M+H-H2O]+ 414.05082 193.4
[M+HCOO]- 476.05176 210.6
[M+CH3COO]- 490.06741 211.1
[M+Na-2H]- 452.02823 200.3
[M]+ 431.05301 194.6
[M]- 431.05411 194.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.